Se connecter

Bibliographies thématiques / Density functional theory, metal, organic

Sommaire

Articles de revues
Thèses
Livres
Chapitres de livres
Actes de conférences
Rapports d'organisations

Littérature scientifique sur le sujet « Density functional theory, metal, organic »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 31 juillet 2025

Créez une référence correcte selon les styles APA, MLA, Chicago, Harvard et plusieurs autres

Choisissez une source :

Consultez les listes thématiques d’articles de revues, de livres, de thèses, de rapports de conférences et d’autres sources académiques sur le sujet « Density functional theory, metal, organic ».

À côté de chaque source dans la liste de références il y a un bouton « Ajouter à la bibliographie ». Cliquez sur ce bouton, et nous générerons automatiquement la référence bibliographique pour la source choisie selon votre style de citation préféré : APA, MLA, Harvard, Vancouver, Chicago, etc.

Vous pouvez aussi télécharger le texte intégral de la publication scolaire au format pdf et consulter son résumé en ligne lorsque ces informations sont inclues dans les métadonnées.

Articles de revues sur le sujet "Density functional theory, metal, organic"

1

Shaker, L. M., A. A. Al-Amiery, M. A. I. Al-Hamid, and W. K. Al-Azzawi. "Understanding the mechanism of organic corrosion inhibitors through density functional theory." Koroze a ochrana materiálu 68, no. 1 (2024): 9–21. http://dx.doi.org/10.2478/kom-2024-0002.

Texte intégral

Résumé :

Abstract Organic corrosion inhibitors have been widely used to prevent and mitigate the damaging effects of corrosion on metal surfaces. However, their underlying mechanisms of action and effectiveness are still not fully understood. In recent years, the use of density functional theory (DFT) has emerged as a powerful tool to investigate the interaction between organic inhibitors and metal surfaces at the molecular level. This review article provides an overview of the principles of DFT, its advantages and limitations, and its application to the study of organic corrosion inhibitors. The facto

Styles APA, Harvard, Vancouver, ISO, etc.

2

Davis, Shinta, E. Athira, and Vijisha K. Rajan. "Density functional theory to decrypt metal-organic framework-A review." Computational Materials Science 247 (January 2025): 113537. http://dx.doi.org/10.1016/j.commatsci.2024.113537.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

Chen, Zhiping, Lixia Ling, Baojun Wang, Huiling Fan, Ju Shangguan, and Jie Mi. "Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation." Applied Surface Science 387 (November 2016): 483–90. http://dx.doi.org/10.1016/j.apsusc.2016.06.078.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

Datt, Bhatt Mahesh, Shugo Suzuki, Takeaki Sakurai, and Katsuhiro Akimoto. "Barrier formation at organic-metal interfaces studied by density functional theory." Current Applied Physics 11, no. 3 (2011): 447–50. http://dx.doi.org/10.1016/j.cap.2010.08.019.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

5

Donà, Lorenzo, Jan Gerit Brandenburg, and Bartolomeo Civalleri. "Metal–organic frameworks properties from hybrid density functional approximations." Journal of Chemical Physics 156, no. 9 (2022): 094706. http://dx.doi.org/10.1063/5.0080359.

Texte intégral

Résumé :

The chemical versatility and modular nature of Metal–Organic Frameworks (MOFs) make them unique hybrid inorganic–organic materials for several important applications. From a computational point of view, ab initio modeling of MOFs is a challenging and demanding task, in particular, when the system reaches the size of gigantic MOFs as MIL-100 and MIL-101 (where MIL stands for Materials Institute Lavoisier) with several thousand atoms in the unit cell. Here, we show how such complex systems can be successfully tackled by a recently proposed class of composite electronic structure methods revised

Styles APA, Harvard, Vancouver, ISO, etc.

6

Wilbraham, Liam, François-Xavier Coudert, and Ilaria Ciofini. "Modelling photophysical properties of metal–organic frameworks: a density functional theory based approach." Physical Chemistry Chemical Physics 18, no. 36 (2016): 25176–82. http://dx.doi.org/10.1039/c6cp04056j.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

7

Vogel, Dayton J., Dorina F. Sava Gallis, Tina M. Nenoff, and Jessica M. Rimsza. "Structure and electronic properties of rare earth DOBDC metal–organic-frameworks." Physical Chemistry Chemical Physics 21, no. 41 (2019): 23085–93. http://dx.doi.org/10.1039/c9cp04038b.

Texte intégral

Résumé :

Density functional theory is used to investigate rare-earth metal organic frameworks (MOFs) and characterize the level of theory needed to predict structural and electronic properties in MOF materials with 4f-electrons.

Styles APA, Harvard, Vancouver, ISO, etc.

8

Arhangelskis, Mihails, Athanassios D. Katsenis, Andrew J. Morris, and Tomislav Friščić. "Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks." Chemical Science 9, no. 13 (2018): 3367–75. http://dx.doi.org/10.1039/c7sc05020h.

Texte intégral

Résumé :

We report a periodic density-functional theory evaluation of putative frameworks, including a topologically novel arhangelskite (arh) structure, based on the pentazolate ion, the ultimate all-nitrogen, inorganic member of the azolate series of aromatic 5-membered ring anions.

Styles APA, Harvard, Vancouver, ISO, etc.

9

Demir, Hakan, Jeffery A. Greathouse, Chad L. Staiger, John J. Perry IV, Mark D. Allendorf, and David S. Sholl. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A 3, no. 46 (2015): 23539–48. http://dx.doi.org/10.1039/c5ta06201b.

Texte intégral

Résumé :

Density functional theory (DFT) based force fields (FFs) for Ar and Xe adsorption in M-MOF-74 (M = Co, Ni, Zn, Mg), ZIF-8 and HKUST-1 were developed using three DFT functionals (PBE-D2, vdW-DF, vdW-DF2) in periodic systems.

Styles APA, Harvard, Vancouver, ISO, etc.

10

Lawrence, Arputham Shophia, Balasubramanian Sivakumar, and Amarajothi Dhakshinamoorthy. "Detecting Lewis acid sites in metal-organic frameworks by density functional theory." Molecular Catalysis 517 (January 2022): 112042. http://dx.doi.org/10.1016/j.mcat.2021.112042.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

Plus de sources

Thèses sur le sujet "Density functional theory, metal, organic"

1

Lin, Xufeng. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Click to view the E-thesis via HKUTO, 2007. http://sunzi.lib.hku.hk/hkuto/record/B39359645.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

2

Sheffield, Carolyn Evans. "Time-Resolved Infrared Spectroscopy and Density Functional Theory Study of Weak Interactions of Metal Carbonyls and Organic Solvents." Diss., CLICK HERE for online access, 2010. http://contentdm.lib.byu.edu/ETD/image/etd3389.pdf.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

Lin, Xufeng, and 林旭鋒. "Density functional theory studies of selected transition metals catalyzed C-C and C-N bond formation reactions." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2007. http://hub.hku.hk/bib/B39359645.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

BABY, ANU. "Interfacce ibride: adsorbimento di molecole aromatiche sui metalli." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2016. http://hdl.handle.net/10281/101818.

Texte intégral

Résumé :

This thesis presents density functional theory (DFT) studies of the adsorption of aromatic molecules on metals. These hybrid interfaces are found at the electrical contacts in the organic electronic devices. Understanding the precise electronic structure including the energy alignment between the Fermi level of the metal and the HOMO/LUMO states of the molecule is essential as it influences the carrier injection across the interface, which in turn affects the overall performance of these devices. The topography of the first layer of adsorbates is very important as it drives the orientation of

Styles APA, Harvard, Vancouver, ISO, etc.

5

Ryder, Matthew. "Physical phenomena in metal-organic frameworks : mechanical, vibrational, and dielectric response." Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:c7a51278-19d7-45ae-825a-bac8040775a7.

Texte intégral

Résumé :

This thesis entails the utilisation of ab initio density functional theory (DFT) in conjunction with neutron and synchrotron spectroscopy to study the mechanical, vibrational, and dielectric response of metal-organic framework (MOF) materials at the molecular level. MOFs are crystalline materials with nanoscale porosity, which have garnered immense scientific and technological interest for a wide variety of innovative engineering applications. One part of the thesis involves using low-frequency lattice vibrations to characterise the various physical motions that are possible for framework mate

Styles APA, Harvard, Vancouver, ISO, etc.

6

Yadnum, Sudarat. "Tailoring complex heterogeneous metal-organic framework structures." Thesis, Bordeaux, 2014. http://www.theses.fr/2014BORD0299/document.

Texte intégral

Résumé :

Dans cette thèse, de nouvelles stratégies pour la préparation de matériaux de type Metal-Organic-Frameworks (MOF) ont été étudiés et développés. L’électrodeposition bipolaire indirecte (IBED) a été utilisé pour préparer ZIF-8 et HKUST-1 sur des substrats métalliques de façon simple et avec une sélectivité spatiale. Ce concept devrait pouvoir être généralisée pour la synthèse de nombreux autres composés MOF, permettant ainsi une synthèse pas chère et verte, conduisant à de nouvelles générations de composites de type Janus basés sur des MOFs. En outre, des électrodes avec une structure hiérarchi

Styles APA, Harvard, Vancouver, ISO, etc.

7

Dawson, Daniel M. "Combined theoretical and experimental investigations of porous crystalline materials." Thesis, University of St Andrews, 2014. http://hdl.handle.net/10023/7053.

Texte intégral

Résumé :

This thesis combines solid-state nuclear magnetic resonance (NMR) spectroscopy, X-ray diffraction (XRD), chemical synthesis, isotopic enrichment and density-functional theory (DFT) calculations to provide insight into a number of microporous materials. The first class of materials studied is metal-organic frameworks (MOFs), where the presence of paramagnetic ions has a range of effects on the ¹³C NMR spectra, depending on the nature of the ligand-metal interactions. For the Cu²⁺-based MOFs, HKUST-1 and STAM-1, the assignment of the NMR spectra is non-intuitive, and unambiguous assignment requi

Styles APA, Harvard, Vancouver, ISO, etc.

8

Mohebbi, Elaheh. "Surface supported supramolecular architectures: an experimental and modeling study." Doctoral thesis, Università degli studi di Padova, 2019. http://hdl.handle.net/11577/3427304.

Texte intégral

Résumé :

L’auto-organizzazione di molecole organiche su superfici solide è uno degli approcci più diffusi per la creazione di architetture supramolecolari supportate di dimensioni controllate e con proprietà innovative. L’uso combinato di differenti interazioni di natura non covalente adsorbato–adsorbato e adsorbato–substrato consente infatti la modulazione dell’associazione di specie distinte in modo quasi altrettanto accurato che nei sistemi biologici, fonte primaria di ispirazione per ciò che può essere realizzato artificialmente. Il consenso sull’uso d’interazioni intermolecolari estese non covalen

Styles APA, Harvard, Vancouver, ISO, etc.

9

Burrill, Daniel. "Density Functional Theory Study of Dilute Transition Metal Phthalocyanines." ScholarWorks @ UVM, 2015. http://scholarworks.uvm.edu/graddis/508.

Texte intégral

Résumé :

Organometallic (OM) crystals are studied in fields ranging from spintronics to photovoltaics. This thesis focuses on studying a particular class of OM crystals known as transition metal-phthalocyanines (TM-Pc) - a molecular crystal composed of chains of planar OM molecules with a transition metal center and four coordinated pyrrole-aromatic rings joined by nitrogen atoms, similar to porphyrin. The structure resembles a dish rack pattern where the planar TM-Pcs of adjacent chains are oriented nearly perpendicular to each other. While TM-Pcs have been studied for decades due to their interesting

Styles APA, Harvard, Vancouver, ISO, etc.

10

McAllister, B. P. "A density functional theory study of reactions of metal and metal oxides." Thesis, Queen's University Belfast, 2005. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.426760.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

Plus de sources

Livres sur le sujet "Density functional theory, metal, organic"

1

Sahni, Viraht. Quantal Density Functional Theory. Springer Berlin Heidelberg, 2004.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

2

Kryachko, Eugene S. Energy Density Functional Theory of Many-Electron Systems. Springer Netherlands, 1990.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

E, Ellis D., ed. Density functional theory of molecules, clusters, and solids. Kluwer Academic Publishers, 1995.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

Gidopoulos, N. I. The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State. Springer Netherlands, 2003.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

5

Sahni, Viraht. Quantal Density Functional Theory. Springer, 2018.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

6

Sahni, Viraht. Quantal Density Functional Theory. Springer, 2016.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

7

Sahni, Viraht. Quantal Density Functional Theory. Springer London, Limited, 2016.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

8

Ellis, D. E. Density Functional Theory of Molecules, Clusters, and Solids. Springer, 2012.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

9

Ellis, D. E. Density Functional Theory of Molecules, Clusters, and Solids. Springer London, Limited, 2012.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

10

Reichstein, Irwin, F. Bary Malik, and M. A. Hooshyar. Nuclear Fission and Cluster Radioactivity: An Energy-Density Functional Approach. Springer Berlin / Heidelberg, 2010.

Trouver le texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

Chapitres de livres sur le sujet "Density functional theory, metal, organic"

1

Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

Texte intégral

Résumé :

AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculatin

Styles APA, Harvard, Vancouver, ISO, etc.

2

Liebsch, Ansgar. "Density Functional Theory of Metal Surfaces." In Electronic Excitations at Metal Surfaces. Springer US, 1997. http://dx.doi.org/10.1007/978-1-4757-5107-9_2.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

Ling, M. F. "Ab Initio Calculations of Magnetic Interactions in Magnetic Metal Alloys via the LSDF Approach." In Electronic Density Functional Theory. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-0316-7_27.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

Sahni, Viraht. "Application of Q-DFT to the Metal–Vacuum Interface." In Quantal Density Functional Theory II. Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-92229-2_17.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

5

Bérces, Attila, and Tom Ziegler. "Application of density functional theory to the calculation of force fields and vibrational frequencies of transition metal complexes." In Density Functional Theory III. Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/3-540-61132-0_2.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

6

Michelini, M. C., T. Marino, N. Russo, E. Sicilia, and M. Toscano. "Density Functional Theory Performance in Metal Containing Systems." In Fundamental World of Quantum Chemistry. Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0113-7_43.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

7

Fortunelli, Alessandro, and Giovanni Barcaro. "Density-Functional Theory of Free and Supported Metal Nanoclusters and Nanoalloys." In Metal Clusters and Nanoalloys. Springer New York, 2012. http://dx.doi.org/10.1007/978-1-4614-3643-0_2.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

8

Yarovsky, Irene, Michelle J. S. Spencer, and Ian K. Snook. "Metal Surfaces and Interfaces: Properties from Density Functional Theory." In Computational Methods for Large Systems. John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9780470930779.ch16.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

9

Salahub, D. R. "Density Functional Theory - Principles and Applications to Metal-Ligand Interactions." In Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2822-3_13.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

10

Kamachi, Takashi, Yoyo Hinuma, and Nobutsugu Hamamoto. "Recent Advances in Density Functional Theory (DFT) and Informatics Studies on Metal Oxide Surfaces." In Crystalline Metal Oxide Catalysts. Springer Nature Singapore, 2022. http://dx.doi.org/10.1007/978-981-19-5013-1_13.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

Actes de conférences sur le sujet "Density functional theory, metal, organic"

1

Ramkumar, Sowmya, and D. Nalini. "Corrosion Abatement in Acid Pickling Industries by Effective N-Heterocyclic Compounds: Dry and Wet Lab Studies." In CORROSION 2016. NACE International, 2016. https://doi.org/10.5006/c2016-07431.

Texte intégral

Résumé :

Abstract During the chemical cleaning process using acids, in many electroplating and other descaling industries, there exists the problem of heavy metal loss. Hence there is always a need for abatement of this metal loss. A critical (steady state) value of the resistivity to corrosion of two organic compounds, 5-[2-(4-methoxyphenyl)-vinyl]-3-phenyl isoxazole (MVI) and 5-[2-(4-methoxyphenyl)-vinyl]-1,3,8-triaza-cyclopenta[a]indene (MCI) were determined by a combination of non-electrochemical and electrochemical monitoring techniques. The behavior of organic compound, on a metallic alloy, i.e.,

Styles APA, Harvard, Vancouver, ISO, etc.

2

Wang, Lin, Ke Yang, Ping Yu, et al. "Density Functional Theory Calculation of Hydrogen Adsorption on Metal-Doped WO₃ Monolayer." In 2024 International Conference on New Trends in Computational Intelligence (NTCI). IEEE, 2024. https://doi.org/10.1109/ntci64025.2024.10776523.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

Gao, Yanlin, and Susumu Okada. "Energetics and electronic structures of Nb-doped WSSe layers." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_5.

Texte intégral

Résumé :

Janus transition metal dichalcogenides (Janus TMDs) are a novel two-dimensional semiconductor. They consist of 3 atomic layers, where the transition metal layer is sandwiched by different chalcogen atom layers. This structural asymmetry produces a dipole moment normal to their layers, making them fascinating materials. The dipole moment provides the freedom to modulate the electronic structures of their stacking structures [1]. For example, bilayer Janus WSSe with SSe interface has staggered band edge alignment between two layers, while it has shallower or deeper band edge when it has SS or Se

Styles APA, Harvard, Vancouver, ISO, etc.

4

Kushwaha, Aditya, Shalini Vardhan, and Neeraj Goel. "Engineering MoSe2 Defects via SHI Irradiation for Improved NH3 Gas Sensing: A DFT Study." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_6.

Texte intégral

Résumé :

Ammonia (NH3) gas, common in agriculture and industry, is toxic and necessitates real-time monitoring due to unreliable odour detection[1]. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer promising NH3 gas sensor properties due to improved sensitivity, selectivity, and fast response [2]. However, their dense stacking structure limits gas interaction, reducing sensitivity at room temperature. To overcome this, our study presents theoretical findings on utilizing swift heavy ions (SHI) irradiation to induce targeted defects in the MoSe2 lattice [3], thereby enhancing NH3

Styles APA, Harvard, Vancouver, ISO, etc.

5

Bharti, Neetu Raj, Aditya Kushwaha, and Neeraj Goel. "Pt Nanocluster Decoration on WSe2 for Enhanced NO2 Sensing: A DFT Investigation." In JSAP-Optica Joint Symposia. Optica Publishing Group, 2024. https://doi.org/10.1364/jsapo.2024.18a_a35_7.

Texte intégral

Résumé :

Gas sensors play a crucial role in various aspects, from ensuring safety to environmental conditions. NO2 is indeed a harmful gas, primarily emitted from the combustion of fossil fuels and industrial activities, causing health problems and contributing to pollution [1]. Decorating noble metals on 2D transition metal dichalcogenide (TMD) nanomaterial may benefits like enhanced sensitivity, selectivity, fast response and so on [2]. In this work, a density functional theory (DFT) study compared NO2 sensing in pristine WSe2, one Pt atom decorated at the hollow site (WSe2-1Pt), two Pt atoms decorat

Styles APA, Harvard, Vancouver, ISO, etc.

6

Kumar, Dharmendr, Venkata Muralidhar K., Vinay Jain, Beena Rai, and Jeremy Moloney. "Mechanistic Insights into 2-Mercaptoethanol and Thioglycolic Acid Corrosion Inhibitor Chemistries for Mild Steel: DFT and Experimental Investigations." In CONFERENCE 2025. AMPP, 2025. https://doi.org/10.5006/c2025-00518.

Texte intégral

Résumé :

Abstract Sulfur-containing corrosion inhibitors (CIs), such as 2-mercaptoethanol (2ME), thioglycolic acid (TGA), and sodium thiosulfate (STS), are extensively used in oilfield formulations, often in conjunction with other chemistries like quaternary ammonium compounds, imidazolines, and aromatic amines, to mitigate steel corrosion in carbon dioxide environments. These sulfur-based CIs are favored for their effectiveness, low cost, and synergy with other chemistries. To optimize these formulations—by improving performance, reducing costs, and enhancing sustainability—there is a need to better u

Styles APA, Harvard, Vancouver, ISO, etc.

7

Kyung, Richard, and Ian Huh Choi. "Metal-Organic Frameworks and Porphyrins for Water Filtration Using Density Functional Theory." In 2023 IEEE 13th Annual Computing and Communication Workshop and Conference (CCWC). IEEE, 2023. http://dx.doi.org/10.1109/ccwc57344.2023.10099165.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

8

Mancini, Ines, Andrea Defant, and Costantino Tomasi. "A Joint Study on Juglone Metal Complexes by InfraredÂ Spectroscopy and Density Functional Theory Calculations." In The 17th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2013. http://dx.doi.org/10.3390/ecsoc-17-e005.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

9

Roberts, Kendric, and Yen-Lin Han. "Investigating Density Functional Theory’s Effectiveness in Studying Metal-Organic Frameworks Structures." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11013.

Texte intégral

Résumé :

Abstract In combatting human induced climate change, carbon capture provides the potential to more slowly ease away from the dependence on hydrocarbon fuel sources, while mitigating the amount of CO2 released into the atmosphere. One promising material to use is metal-organic frameworks (MOF’s). MOF’s offer an immense variety in potential exceptionally porous structures, a property important in separation. As a result of practical experimental measurements being expensive and time consuming, interest in accomplishing the same goal through modeling has also increased. Using density functional t

Styles APA, Harvard, Vancouver, ISO, etc.

10

Barrionuevo, Manoel V. F., Yuri Dezotti, Rafael Añez, Wdeson Pereira Barros, and Miguel A. San-Miguel. "Structural, Electronic, Magnetic and Adsorption Study of a Cu–3,4–Hpvb MOF." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol202034.

Texte intégral

Résumé :

Herein, we present a theoretical study of a proposed metal-organic framework (MOF) based on Cu complexes of 3{2-(4-pyridinyl)vinylbenzoic} acid (3,4–Hpvb), which belongs to a monoclinic crystal symmetry system of type P121/c1. By using periodic boundary conditions (PBC) within the density functional theory (DFT) framework, as well as through the density of states (DOS) analysis, we suggest that thanks to the metal center, the bulk material has a magnetic character of about 2.27 μB/cell. All the coordinated atoms presented a slight magnetization character, and more interestingly, the carboxylic

Styles APA, Harvard, Vancouver, ISO, etc.

Rapports d'organisations sur le sujet "Density functional theory, metal, organic"

1

Myshakin, Evgeniy, Duy Mai, Swarom Kanitkar, Xinwei Bai, Wissam Saidi, and Daniel Haynes. Density Functional Theory and Experimental Studies of Mo/ZSM-5 Utilizing Metal Promoters for Enhancing Methane Dehydroaromatization. Office of Scientific and Technical Information (OSTI), 2025. https://doi.org/10.2172/2569613.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

2

Decolvenaere, Elizabeth, and Ann Elisabet Wills. DENSITY FUNCTIONAL THEORY APPLIED TO TRANSITION METAL ELEMENTS AND BINARIES: DEVELOPMENT APPLICATION AND RESULTS OF THE V-DM/16 TEST SET. Office of Scientific and Technical Information (OSTI), 2016. http://dx.doi.org/10.2172/1562832.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

3

Dobbins, Tabbetha. UNDERSTANDING THE LOCAL ATOMIC LEVEL EFFECTS OF DOPANTS IN COMPLEX METAL HYDRIDES USING SYNCHROTRON XRAY ABSORPTION SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1063111.

Texte intégral

Styles APA, Harvard, Vancouver, ISO, etc.

4

Ruangpornvisuti, Vithaya. Surfaces properties of Zirconia and its adsorption of gases : Research report. Chulalongkorn University, 2015. https://doi.org/10.58837/chula.res.2015.36.

Texte intégral

Résumé :

The adsorption of CO and NH₃ gases on the cubic ZrO2 (110) surface was investigated by two–dimensionally periodic slab model DFT method. The relative adsorption energies of these gases on the cubic ZrO₂ (110) surface is in order: NH₃ > CO. The adsorption energies of NH3 on the cubic ZrO₂ (110) surface are –27.62 and –25.51 kcal/mol, obtained using the PBE0 and B3LYP methods, respectively. The CO adsorption on the cubic ZrO2 (110) surface –11.39 and –9.81 kcal/mol, obtained using the PBE0 with rigid and flexible models, respectively. The geometry optimizations of zirconia nanoparticle (ZrO₂–

Styles APA, Harvard, Vancouver, ISO, etc.

Nous offrons des réductions sur tous les plans premium pour les auteurs dont les œuvres sont incluses dans des sélections littéraires thématiques. Contactez-nous pour obtenir un code promo unique!